({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid

• ChemBase ID: 126305
• Molecular Formular: C55H92O7P2
• Molecular Mass: 927.262302
• Monoisotopic Mass: 926.63182854
• SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
• Canonical SMILES: C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)O)O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C
• InChI: InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)
• InChIKey: NTXGVHCCXVHYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid
• IUPAC Traditional name: undecaprenyl diphosphate
• Synonyms: C55-undecaprenyl pyrophosphate; Undecaprenyl pyrophosphate; Pyrophosphoryl undecaprenol; Undecaisoprenyl pyrophosphate; Undecaprenyl diphosphate; C55-isoprenyl pyrophosphate

Database IDs

• CAS Number: 31867-59-1
• PubChem SID: 162220644
• PubChem CID: 5280604
• Wikipedia Title: C55-isoprenyl_pyrophosphate

CALCULATED PROPERTIES

• Acid pKa: 1.7672187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 12.487932
• LogD (pH = 7.4): 11.860263
• Log P: 16.894447
• Molar Refractivity: 287.1513 cm^3
• Polarizability: 108.65143 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false